| NaTaO3电子结构的第一性原理研究 |
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| 引用本文： | 崔春玲,王渊旭. NaTaO3电子结构的第一性原理研究[J]. 山东师范大学学报(自然科学版), 2003, 18(1): 43-45 |
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| 作者姓名： | 崔春玲 王渊旭 |
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| 作者单位： | 济南陆军学院数理教研室,250029,济南;山东大学物理与微电子学院,250100,济南 |
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| 摘 要： | 在广义梯度近似 (GGA)下 ,利用全电势线性缀加平面波法 (FLAPW)计算了钽酸钠 (NaTaO3)的电子结构 .为了进一步理解原子间的相互作用 ;计算了NaTaO3的态密度、能带结构、电子密度 .通过对态密度的分析 ,发现在钽原子 3d电子和氧原子 2p电子之间存在强烈的轨道杂化 .对电子密度和能带的分析也得出同样的结论 .NaTaO3晶体中有两种电子相互作用 ,一种是钽原子和氧原子之间存在的共价相互作用 ,另一种是钠 (Na)和氧化钽 (TaO3)基团之间的离子相互作用
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| 关 键 词： | 相变 铁电体 电子能带结构 |
FIRST - PRINCIPLES STUDY OF THE ELECTRONIC STRUCTURE OF NaTaO3 |
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| Cui Chunling ) Wang Yuanxu ). FIRST - PRINCIPLES STUDY OF THE ELECTRONIC STRUCTURE OF NaTaO3[J]. Journal of Shandong Normal University(Natural Science), 2003, 18(1): 43-45 |
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| Authors: | Cui Chunling ) Wang Yuanxu ) |
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| Affiliation: | Cui Chunling 1) Wang Yuanxu 2) |
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| Abstract: | The electronic structure of cubic is NaTaO 3 reported.The full potential linearized augmented plane wave method is used and exchange-correlation effects are treated by the generalized gradient approximation.In order to understand the density of states analysis,we conclude that there is significant hybridization between Ta dstates and O p states.This is consistent with the analysis of the band structure and the change density distribution.There are two kinds of electronic interactions in the crystal.The interaction between Ta and O is covalent and the interaction between the Na and TaO 3 is ionic. |
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| Keywords: | phase transiton ferroelectrics electronic band structrue |
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